(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine

C34H41FN2O2 — CID 142148424

IUPAC(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C(\C)CC)c1ccc(F)cc1
InChIInChI=1S/C34H41FN2O2/c1-5-8-20-37(34(26(4)6-2)29-15-17-30(35)18-16-29)31(7-3)24-36(22-27-12-10-9-11-13-27)23-28-14-19-32-33(21-28)39-25-38-32/h7,9-19,21H,5-6,8,20,22-25H2,1-4H3/b31-7-,34-26+
InChIKeyOSHHXNLOHDBFOS-IRNIOCDDSA-N
MW528.71 g/mol
LogP8.40
Rot. Bonds13

About (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine

(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine (PubChem CID 142148424) has the molecular formula C34H41FN2O2 and a molecular weight of 528.71 g/mol. Its IUPAC name is (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine
PubChem CID142148424
Molecular FormulaC34H41FN2O2
Molecular Weight528.71 g/mol
Exact Mass528.32
IUPAC Name(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C(\C)CC)c1ccc(F)cc1
InChIInChI=1S/C34H41FN2O2/c1-5-8-20-37(34(26(4)6-2)29-15-17-30(35)18-16-29)31(7-3)24-36(22-27-12-10-9-11-13-27)23-28-14-19-32-33(21-28)39-25-38-32/h7,9-19,21H,5-6,8,20,22-25H2,1-4H3/b31-7-,34-26+
InChIKeyOSHHXNLOHDBFOS-IRNIOCDDSA-N
XLogP8.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine with MolForge

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Related Compounds

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CID 6436032
Medibazine
CID 30974
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
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1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)piperazine
CID 704431
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)piperazine
CID 792761
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)piperazine
CID 54580472
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
CID 16241437

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine?
The IUPAC name of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine (CID 142148424) is (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine.
What is the SMILES notation for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine?
The canonical SMILES for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine is C/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C(\C)CC)c1ccc(F)cc1.
What is the InChIKey of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine?
The InChIKey is OSHHXNLOHDBFOS-IRNIOCDDSA-N. The full InChI is InChI=1S/C34H41FN2O2/c1-5-8-20-37(34(26(4)6-2)29-15-17-30(35)18-16-29)31(7-3)24-36(22-27-12-10-9-11-13-27)23-28-14-19-32-33(21-28)39-25-38-32/h7,9-19,21H,5-6,8,20,22-25H2,1-4H3/b31-7-,34-26+.
What are the key properties of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine?
(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine has a molecular weight of 528.71 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine is sourced from PubChem (CID 142148424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).